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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-1194.403453
Energy at 298.15K-1194.404047
HF Energy-1193.514217
Nuclear repulsion energy351.865401
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1845 1757 136.98      
2 A1 1064 1013 163.74      
3 A1 631 600 2.83      
4 A1 441 420 1.14      
5 A1 267 254 0.09      
6 A2 158 150 0.00      
7 B1 582 554 10.83      
8 B1 333 317 0.10      
9 B2 1394 1328 124.01      
10 B2 1033 984 111.22      
11 B2 465 443 0.43      
12 B2 192 182 2.63      

Unscaled Zero Point Vibrational Energy (zpe) 4201.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4000.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G*
ABC
0.08501 0.07283 0.03923

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.095
C2 0.000 0.000 -0.238
F3 0.000 1.096 1.836
F4 0.000 -1.096 1.836
Cl5 0.000 1.477 -1.123
Cl6 0.000 -1.477 -1.123

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33311.32361.32362.66522.6652
C21.33312.34652.34651.72221.7222
F31.32362.34652.19262.98433.9223
F41.32362.34652.19263.92232.9843
Cl52.66521.72222.98433.92232.9546
Cl62.66521.72223.92232.98432.9546

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.931 C1 C2 Cl6 120.931
C2 C1 F3 124.075 C2 C1 F4 124.075
F3 C1 F4 111.850 Cl5 C2 Cl6 118.137
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability